2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid

C26H22FN3O4 — CID 67129458

IUPAC2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
SMILESCc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)CO[C@H]2CC(=O)O
InChIInChI=1S/C26H22FN3O4/c1-14-28-20-8-5-16(27)10-23(20)30(14)22-4-2-3-19-21(13-34-26(19)22)29-17-6-7-18-15(9-17)12-33-24(18)11-25(31)32/h2-10,21,24,29H,11-13H2,1H3,(H,31,32)/t21-,24+/m1/s1
InChIKeyJRADMMMJHOWLKY-QPPBQGQZSA-N
MW459.48 g/mol
LogP5.06
Rot. Bonds5

About 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid

2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid (PubChem CID 67129458) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
PubChem CID67129458
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid
SMILESCc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)CO[C@H]2CC(=O)O
InChIInChI=1S/C26H22FN3O4/c1-14-28-20-8-5-16(27)10-23(20)30(14)22-4-2-3-19-21(13-34-26(19)22)29-17-6-7-18-15(9-17)12-33-24(18)11-25(31)32/h2-10,21,24,29H,11-13H2,1H3,(H,31,32)/t21-,24+/m1/s1
InChIKeyJRADMMMJHOWLKY-QPPBQGQZSA-N
XLogP5.06
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid (CID 67129458) is 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid is Cc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2Nc1ccc2c(c1)CO[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid?
The InChIKey is JRADMMMJHOWLKY-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-14-28-20-8-5-16(27)10-23(20)30(14)22-4-2-3-19-21(13-34-26(19)22)29-17-6-7-18-15(9-17)12-33-24(18)11-25(31)32/h2-10,21,24,29H,11-13H2,1H3,(H,31,32)/t21-,24+/m1/s1.
What are the key properties of 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid?
2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid has a molecular weight of 459.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-1,3-dihydro-2-benzofuran-1-yl]acetic acid is sourced from PubChem (CID 67129458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).